4-{[4-hydroxy(2H4)phenyl](2H2)methyl}(2H4)phenol

• ChemBase ID: 162396
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1c(ccc(c1)Cc1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
• InChIKey: PXKLMJQFEQBVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-hydroxy(^2H₄)phenyl](^2H₂)methyl}(^2H₄)phenol
• IUPAC Traditional name: 4-{[4-hydroxy(^2H₄)phenyl](^2H₂)methyl}(^2H₄)phenol
• Synonyms: 1,1-Bis(4-hydroxyphenyl)methane-d10; 4,4'-Bis(hydroxyphenyl)methane-d10; 4,4'-Dihydroxydiphenylmethane-d10; 4,4'-Methylenebis[phenol]-d10; 4,4'-Methylenediphenol-d10; Bis(p-hydroxyphenyl)methane-d10; Bis(4-hydroxyphenyl)methane-d10; HDM-d10; NSC 401136-d10; PP-BIP-F-d10; p,p'-BPF-d10; p-(p-Hydroxybenzyl)phenol-d10; Bisphenol F-d10

Database IDs

• PubChem SID: 162256531
• PubChem CID: 71314107

CALCULATED PROPERTIES

• Acid pKa: 9.839896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4578896
• LogD (pH = 7.4): 3.4563425
• Log P: 3.457909
• Molar Refractivity: 59.757 cm^3
• Polarizability: 23.027151 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B519557

Labelled Bisphenol F, a bisphenol derivative with antioxidant activities. Bisphenol F has been reported to exhibit estrogen agonistic properties.

REFERENCES

• Higashihara, N. et al.: Arch. Toxicol., 81, 825 (2007)
• Kanai, H. et al.: Int. J. Cancer, 93, 20 (2007)
• Pospisil, J. et al.: Kinet. Mech. Polyreacti.Int. Symp. Macromol. Chem. Prepr.,5, 383 (2007)